3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid

C19H17FN4O4S — CID 151963491

IUPAC3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)O)sc3c2)c(F)c1
InChIInChI=1S/C19H17FN4O4S/c1-24(7-6-16(25)26)19-23-13-4-2-11(9-15(13)29-19)18(27)28-14-5-3-10(17(21)22)8-12(14)20/h2-5,8-9H,6-7H2,1H3,(H3,21,22)(H,25,26)
InChIKeyTZDVUEKRAZVVQW-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.85
Rot. Bonds7

About 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid

3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid (PubChem CID 151963491) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid
PubChem CID151963491
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)O)sc3c2)c(F)c1
InChIInChI=1S/C19H17FN4O4S/c1-24(7-6-16(25)26)19-23-13-4-2-11(9-15(13)29-19)18(27)28-14-5-3-10(17(21)22)8-12(14)20/h2-5,8-9H,6-7H2,1H3,(H3,21,22)(H,25,26)
InChIKeyTZDVUEKRAZVVQW-UHFFFAOYSA-N
XLogP2.85
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid (CID 151963491) is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)O)sc3c2)c(F)c1.
What is the InChIKey of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid?
The InChIKey is TZDVUEKRAZVVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-24(7-6-16(25)26)19-23-13-4-2-11(9-15(13)29-19)18(27)28-14-5-3-10(17(21)22)8-12(14)20/h2-5,8-9H,6-7H2,1H3,(H3,21,22)(H,25,26).
What are the key properties of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid?
3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 151963491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).